A study of atomic orbital basis sets for doped silicon nanowires

Sharma, Dimpy; Fagas, Giorgos

doi:10.1088/1742-6596/367/1/012003

Cited by 1 publication

(1 citation statement)

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“…Moreover, controlling doping is essential for semiconducting device manufacturing, as the corresponding band gap changes drastically with the doping concentration and its relative distribution [35][36][37][38][39][40]. Common doping schemes for very thin nanowires employ the modulation of the electrostatic potential provided by a passivating SiO 2 or hBN shell around SiNWs by including additional ions such as Al 3+ or Mg 2+ [41,42].…”

Section: Introductionmentioning

confidence: 99%

Density Functional Investigation of [001] and [111] SiNWs and the Effect of Doping with Boron and Phosphorus

Al-Nuaimi,

Hilser,

Gemming

2024

Crystals

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In the present study, we investigate the influence of boron (B) and phosphorus (P) (p- and n-type, respectively) doping on the electronic properties of ultra-thin silicon nanowires (SiNWs) by gradient-corrected density functional calculations with the Perdew–Burke–Ernzerhof (PBE) approximation. In the limit of very small diameters (5–8 Å), both pristine and highly active unsaturated SiNWs with orientations along the [001] and [111] directions exhibit electronic states around the Fermi level, indicative of conductive properties. Conduction is further enhanced by the introduction of doping atoms, as demonstrated by the relative change in the band structures of SiNWs with and without B and P doping. This investigation provides an important insight into the electronic states of SiNWs, which are candidates for future electronics or sensing applications.

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